SCS-C006457
methyl 9-bromo-2-oxo-3,10-diazabicyclo[5.3.0]deca-1(7),8-diene-6-carboxylate
Pathway: Alkaloids
Chemical Structure
![Structure of methyl 9-bromo-2-oxo-3,10-diazabicyclo[5.3.0]deca-1(7),8-diene-6-carboxylate](/scsmarinenp/static/images/structures/SCS-C006457.png)
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Stylissa massa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Stylissa
Species
Stylissa massa
South China Sea
DOI:
10.3390/md20070454
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
287.1 Da
Threshold ≤ 500
ALogP
1.17
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H11BrN2O3
Molecular Weight:
287.1130 Da
SMILES:
COC(=O)C1CCNC(=O)c2[nH]c(Br)cc21
InChIKey:
RSWUPLOBECTVQP-UHFFFAOYSA-N
InChI:
InChI=1S/C10H11BrN2O3/c1-16-10(15)5-2-3-12-9(14)8-6(5)4-7(11)13-8/h4-5,13H,2-3H2,1H3,(H,12,14)
Calculated Properties
ALogP:
1.167 lipophilicity
TPSA:
71.19 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006457
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.